We analyze the basis set dependence of NMR spin-spin coupling constants calculated using density functional theory in a set of benchmark molecules containing first row and hydrogen atoms. We find that similarly to calculations based on wavefunction theory, the flexibility of core gaussian basis func
✦ LIBER ✦
Calculation of Nuclear Spin−Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence
✍ Scribed by Deng, Wei; Cheeseman, James R.; Frisch, Michael J.
- Book ID
- 111671669
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 66 KB
- Volume
- 2
- Category
- Article
- ISSN
- 1549-9618
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## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor
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